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Compound Detail

CHEMBL2043265

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COc1cc(F)c(/C=C/c2cc(OC)c(F)c(OC)c2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2043265
Phase Preclinical
Structure Type MOL
InChI Key GBICFIVLLOPGCA-SNAWJCMRSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

322.3
MW (Da)
3.87
ALogP
4
HBA
1
HBD
47.9
PSA (Ų)
0.85
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16F2O4
MW 322.31
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.12

Activity Summary

IC50 9 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 6.96 6.96 110.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.89 6.6475 130.0 4
A549
CHEMBL392
 IC50 6.75 6.75 180.0 1
NIH3T3
CHEMBL614822
 IC50 6.72 6.72 190.0 1
DLD-1
CHEMBL614285
 IC50 6.7 6.7 200.0 1
MCF7
CHEMBL387
 IC50 6.66 6.66 220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 110.0 nM 6.96 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 130.0 nM 6.89 Cytotoxicity against human 850C cells after 96 hrs by SRB assay 22749392
A549 IC50 = 180.0 nM 6.75 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 22749392
NIH3T3 IC50 = 190.0 nM 6.72 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 22749392
DLD-1 IC50 = 200.0 nM 6.7 Cytotoxicity against human DLD1 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 200.0 nM 6.7 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 210.0 nM 6.68 Cytotoxicity against human Lipo cells after 96 hrs by SRB assay 22749392
MCF7 IC50 = 220.0 nM 6.66 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 480.0 nM 6.32 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 22749392

Literature References

PubMed DOI Target Context # Activities
22749392 10.1016/j.ejmech.2012.06.015 NON-PROTEIN TARGET 4
22749392 10.1016/j.ejmech.2012.06.015 A549 2
22749392 10.1016/j.ejmech.2012.06.015 NIH3T3 1
22749392 10.1016/j.ejmech.2012.06.015 MCF7 1
22749392 10.1016/j.ejmech.2012.06.015 DLD-1 1
22749392 10.1016/j.ejmech.2012.06.015 A2780 1

Data from ChEMBL 36 via Core Engine